Entering Link 1 = C:\G03W\l1.exe PID= 3380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Nov-2010 ****************************************** %chk=try9_anti2_higher_level.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Ci a.k.a. anti 2 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 4 A7 7 D6 0 H 9 B9 1 A8 4 D7 0 C 9 B10 1 A9 4 D8 0 H 11 B11 9 A10 1 D9 0 H 11 B12 9 A11 1 D10 0 C 7 B13 4 A12 1 D11 0 H 14 B14 7 A13 4 D12 0 H 14 B15 7 A14 4 D13 0 Variables: B1 1.08476 B2 1.08559 B3 1.55264 B4 1.08559 B5 1.08476 B6 1.50893 B7 1.07693 B8 1.50893 B9 1.07693 B10 1.31614 B11 1.07465 B12 1.07338 B13 1.31614 B14 1.07465 B15 1.07338 A1 107.71082 A2 109.40673 A3 108.34545 A4 109.40673 A5 111.34942 A6 115.50571 A7 111.34942 A8 115.50571 A9 124.81301 A10 121.82336 A11 121.8653 A12 124.81301 A13 121.82336 A14 121.8653 D1 -117.56866 D2 -62.83034 D3 180. D4 58.23987 D5 -64.32167 D6 180. D7 64.32167 D8 -114.65005 D9 -1.05391 D10 179.11307 D11 114.65005 D12 1.05391 D13 -179.11307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.5526 estimate D2E/DX2 ! ! R4 R(1,9) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0856 estimate D2E/DX2 ! ! R6 R(4,6) 1.0848 estimate D2E/DX2 ! ! R7 R(4,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,14) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.3161 estimate D2E/DX2 ! ! R12 R(11,12) 1.0747 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7108 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4067 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.9637 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3454 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.978 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.3494 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.3454 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4067 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3494 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7108 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.978 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9637 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.5057 estimate D2E/DX2 ! ! A14 A(4,7,14) 124.813 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.6734 estimate D2E/DX2 ! ! A16 A(1,9,10) 115.5057 estimate D2E/DX2 ! ! A17 A(1,9,11) 124.813 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.6734 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.8234 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.8653 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3111 estimate D2E/DX2 ! ! A22 A(7,14,15) 121.8234 estimate D2E/DX2 ! ! A23 A(7,14,16) 121.8653 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3111 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -62.8303 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 58.2399 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 62.8303 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -58.9298 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 58.9298 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -58.2399 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -174.2421 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 6.7862 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -55.7889 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 125.2394 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 64.3217 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -114.65 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -64.3217 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 114.65 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 55.7889 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -125.2394 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 174.2421 estimate D2E/DX2 ! ! D21 D(6,4,7,14) -6.7862 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 1.0539 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -179.1131 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 179.9858 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -0.1812 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -1.0539 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 179.1131 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -179.9858 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.1812 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084757 3 1 0 1.034140 0.000000 -0.330251 4 6 0 -0.677752 1.298148 -0.515899 5 1 0 -1.711892 1.298148 -0.185647 6 1 0 -0.677752 1.298148 -1.600656 7 6 0 0.027959 2.528357 -0.000714 8 1 0 -0.004040 2.668547 1.066576 9 6 0 -0.705711 -1.230208 -0.515185 10 1 0 -0.673712 -1.370398 -1.582475 11 6 0 -1.350173 -2.097041 0.236800 12 1 0 -1.404310 -1.990675 1.304804 13 1 0 -1.848394 -2.950483 -0.182189 14 6 0 0.672422 3.395190 -0.752698 15 1 0 0.726558 3.288824 -1.820702 16 1 0 1.170642 4.248631 -0.333710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084757 0.000000 3 H 1.085593 1.752625 0.000000 4 C 1.552639 2.169478 2.156439 0.000000 5 H 2.156439 2.495935 3.040853 1.085593 0.000000 6 H 2.169478 3.058754 2.495935 1.084757 1.752625 7 C 2.528512 2.751657 2.741092 1.508925 2.138853 8 H 2.873803 2.668612 3.185920 2.199115 2.522462 9 C 1.508925 2.138049 2.138853 2.528512 2.741092 10 H 2.199115 3.073435 2.522462 2.873803 3.185920 11 C 2.505319 2.634309 3.225535 3.542036 3.440438 12 H 2.763582 2.446077 3.547144 3.828734 3.623867 13 H 3.486417 3.705005 4.127502 4.419574 4.250825 14 C 3.542036 3.918636 3.440438 2.505319 3.225535 15 H 3.828734 4.448139 3.623867 2.763582 3.547144 16 H 4.419574 4.629613 4.250825 3.486417 4.127502 6 7 8 9 10 6 H 0.000000 7 C 2.138049 0.000000 8 H 3.073435 1.076934 0.000000 9 C 2.751657 3.863906 4.265513 0.000000 10 H 2.668612 4.265513 4.876372 1.076934 0.000000 11 C 3.918636 4.832181 5.021099 1.316135 2.072528 12 H 4.448139 4.917054 4.870919 2.092536 3.042186 13 H 4.629613 5.794076 6.044381 2.091878 2.416060 14 C 2.634309 1.316135 2.072528 4.832181 5.021099 15 H 2.446077 2.092536 3.042186 4.917054 4.870919 16 H 3.705005 2.091878 2.416060 5.794076 6.044381 11 12 13 14 15 11 C 0.000000 12 H 1.074652 0.000000 13 H 1.073377 1.824716 0.000000 14 C 5.935874 6.128105 6.851828 0.000000 15 H 6.128105 6.494805 6.945794 1.074652 0.000000 16 H 6.851828 6.945794 7.807995 1.073377 1.824716 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338876 -0.649074 0.257949 2 1 0 0.338876 -0.649074 1.342706 3 1 0 1.373016 -0.649074 -0.072302 4 6 0 -0.338876 0.649074 -0.257949 5 1 0 -1.373016 0.649074 0.072302 6 1 0 -0.338876 0.649074 -1.342706 7 6 0 0.366835 1.879283 0.257235 8 1 0 0.334836 2.019472 1.324526 9 6 0 -0.366835 -1.879283 -0.257235 10 1 0 -0.334836 -2.019472 -1.324526 11 6 0 -1.011297 -2.746116 0.494749 12 1 0 -1.065434 -2.639749 1.562753 13 1 0 -1.509518 -3.599557 0.075760 14 6 0 1.011297 2.746116 -0.494749 15 1 0 1.065434 2.639749 -1.562753 16 1 0 1.509518 3.599557 -0.075760 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046683 1.3639433 1.3467253 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0987390540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.609562794 A.U. after 13 cycles Convg = 0.1627D-08 -V/T = 2.0091 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18342 -10.18324 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81018 -0.77125 -0.71181 -0.63158 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47884 -0.46003 -0.44104 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38039 -0.35149 -0.34128 Alpha occ. eigenvalues -- -0.32614 -0.26175 -0.24780 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11077 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15612 0.16310 0.19170 0.19233 Alpha virt. eigenvalues -- 0.19681 0.20900 0.24104 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37756 0.38180 0.48663 0.50987 0.53036 Alpha virt. eigenvalues -- 0.53215 0.54910 0.58119 0.60413 0.60610 Alpha virt. eigenvalues -- 0.65288 0.67159 0.68469 0.69645 0.70109 Alpha virt. eigenvalues -- 0.75212 0.76902 0.79556 0.84318 0.85744 Alpha virt. eigenvalues -- 0.87447 0.88791 0.90949 0.91332 0.94479 Alpha virt. eigenvalues -- 0.94559 0.96764 0.97902 1.00199 1.11374 Alpha virt. eigenvalues -- 1.18439 1.19745 1.31253 1.32505 1.34811 Alpha virt. eigenvalues -- 1.37436 1.47142 1.49152 1.60024 1.61915 Alpha virt. eigenvalues -- 1.68263 1.71859 1.75978 1.84568 1.91059 Alpha virt. eigenvalues -- 1.92670 1.95294 2.00600 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10828 2.14555 2.21392 2.25222 2.26408 Alpha virt. eigenvalues -- 2.37027 2.38051 2.43404 2.47894 2.51593 Alpha virt. eigenvalues -- 2.61167 2.64075 2.79175 2.80636 2.87306 Alpha virt. eigenvalues -- 2.94873 4.11924 4.14381 4.19011 4.33370 Alpha virt. eigenvalues -- 4.40025 4.51782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051607 0.369322 0.364693 0.355123 -0.043141 -0.038312 2 H 0.369322 0.594883 -0.035785 -0.038312 -0.004718 0.005541 3 H 0.364693 -0.035785 0.592135 -0.043141 0.006386 -0.004718 4 C 0.355123 -0.038312 -0.043141 5.051607 0.364693 0.369322 5 H -0.043141 -0.004718 0.006386 0.364693 0.592135 -0.035785 6 H -0.038312 0.005541 -0.004718 0.369322 -0.035785 0.594883 7 C -0.043186 -0.002165 0.000361 0.389217 -0.031319 -0.037338 8 H -0.001886 0.003953 -0.000184 -0.057379 -0.002383 0.005550 9 C 0.389217 -0.037338 -0.031319 -0.043186 0.000361 -0.002165 10 H -0.057379 0.005550 -0.002383 -0.001886 -0.000184 0.003953 11 C -0.032577 -0.007218 0.001491 -0.002435 0.002031 0.000078 12 H -0.013608 0.007239 0.000174 0.000234 0.000101 0.000025 13 H 0.005338 0.000047 -0.000224 -0.000113 -0.000066 0.000005 14 C -0.002435 0.000078 0.002031 -0.032577 0.001491 -0.007218 15 H 0.000234 0.000025 0.000101 -0.013608 0.000174 0.007239 16 H -0.000113 0.000005 -0.000066 0.005338 -0.000224 0.000047 7 8 9 10 11 12 1 C -0.043186 -0.001886 0.389217 -0.057379 -0.032577 -0.013608 2 H -0.002165 0.003953 -0.037338 0.005550 -0.007218 0.007239 3 H 0.000361 -0.000184 -0.031319 -0.002383 0.001491 0.000174 4 C 0.389217 -0.057379 -0.043186 -0.001886 -0.002435 0.000234 5 H -0.031319 -0.002383 0.000361 -0.000184 0.002031 0.000101 6 H -0.037338 0.005550 -0.002165 0.003953 0.000078 0.000025 7 C 4.758370 0.368938 0.004247 0.000007 -0.000024 -0.000013 8 H 0.368938 0.610594 0.000007 0.000006 0.000001 0.000000 9 C 0.004247 0.000007 4.758370 0.368938 0.696106 -0.035490 10 H 0.000007 0.000006 0.368938 0.610594 -0.049096 0.006653 11 C -0.000024 0.000001 0.696106 -0.049096 4.993728 0.370513 12 H -0.000013 0.000000 -0.035490 0.006653 0.370513 0.575951 13 H 0.000002 0.000000 -0.024939 -0.008989 0.366702 -0.045746 14 C 0.696106 -0.049096 -0.000024 0.000001 -0.000002 0.000000 15 H -0.035490 0.006653 -0.000013 0.000000 0.000000 0.000000 16 H -0.024939 -0.008989 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.005338 -0.002435 0.000234 -0.000113 2 H 0.000047 0.000078 0.000025 0.000005 3 H -0.000224 0.002031 0.000101 -0.000066 4 C -0.000113 -0.032577 -0.013608 0.005338 5 H -0.000066 0.001491 0.000174 -0.000224 6 H 0.000005 -0.007218 0.007239 0.000047 7 C 0.000002 0.696106 -0.035490 -0.024939 8 H 0.000000 -0.049096 0.006653 -0.008989 9 C -0.024939 -0.000024 -0.000013 0.000002 10 H -0.008989 0.000001 0.000000 0.000000 11 C 0.366702 -0.000002 0.000000 0.000000 12 H -0.045746 0.000000 0.000000 0.000000 13 H 0.570540 0.000000 0.000000 0.000000 14 C 0.000000 4.993728 0.370513 0.366702 15 H 0.000000 0.370513 0.575951 -0.045746 16 H 0.000000 0.366702 -0.045746 0.570540 Mulliken atomic charges: 1 1 C -0.302897 2 H 0.138893 3 H 0.150448 4 C -0.302897 5 H 0.150448 6 H 0.138893 7 C -0.042775 8 H 0.124217 9 C -0.042775 10 H 0.124217 11 C -0.339297 12 H 0.133968 13 H 0.137442 14 C -0.339297 15 H 0.133968 16 H 0.137442 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013556 2 H 0.000000 3 H 0.000000 4 C -0.013556 5 H 0.000000 6 H 0.000000 7 C 0.081442 8 H 0.000000 9 C 0.081442 10 H 0.000000 11 C -0.067887 12 H 0.000000 13 H 0.000000 14 C -0.067887 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.1421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4736 YY= -39.1671 ZZ= -35.7523 XY= 1.4732 XZ= -0.5341 YZ= 0.6514 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3426 YY= -1.0361 ZZ= 2.3787 XY= 1.4732 XZ= -0.5341 YZ= 0.6514 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.0714 YYYY= -963.8904 ZZZZ= -107.0343 XXXY= -140.9465 XXXZ= 14.1862 YYYX= -94.0851 YYYZ= 53.2176 ZZZX= 12.1682 ZZZY= 41.1080 XXYY= -183.0252 XXZZ= -47.3837 YYZZ= -172.0282 XXYZ= 14.9244 YYXZ= 3.0874 ZZXY= -41.3574 N-N= 2.130987390540D+02 E-N=-9.683980447426D+02 KE= 2.325013842636D+02 Symmetry AG KE= 1.178150209392D+02 Symmetry AU KE= 1.146863633244D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012632225 -0.000885858 -0.008901349 2 1 0.000736173 -0.000401180 0.008253805 3 1 0.008288652 0.000232345 -0.001824239 4 6 0.012632225 0.000885858 0.008901349 5 1 -0.008288652 -0.000232345 0.001824239 6 1 -0.000736173 0.000401180 -0.008253805 7 6 -0.012348492 -0.016206096 -0.000191863 8 1 0.000027932 0.001460344 0.010155419 9 6 0.012348492 0.016206096 0.000191863 10 1 -0.000027932 -0.001460344 -0.010155419 11 6 -0.006020765 -0.008446838 0.005519558 12 1 -0.000379379 0.000992259 0.009956392 13 1 -0.004789359 -0.008024115 -0.003717539 14 6 0.006020765 0.008446838 -0.005519558 15 1 0.000379379 -0.000992259 -0.009956392 16 1 0.004789359 0.008024115 0.003717539 ------------------------------------------------------------------- Cartesian Forces: Max 0.016206096 RMS 0.007189101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022389916 RMS 0.005330847 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00648 0.00648 0.01715 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27428 0.31459 0.31459 Eigenvalues --- 0.35327 0.35327 0.35426 0.35426 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62904 0.629041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.26409426D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02379056 RMS(Int)= 0.00009043 Iteration 2 RMS(Cart)= 0.00009360 RMS(Int)= 0.00001725 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04989 0.00825 0.00000 0.02302 0.02302 2.07291 R2 2.05147 0.00845 0.00000 0.02363 0.02363 2.07511 R3 2.93406 0.00017 0.00000 0.00062 0.00062 2.93468 R4 2.85146 -0.00053 0.00000 -0.00168 -0.00168 2.84978 R5 2.05147 0.00845 0.00000 0.02363 0.02363 2.07511 R6 2.04989 0.00825 0.00000 0.02302 0.02302 2.07291 R7 2.85146 -0.00053 0.00000 -0.00168 -0.00168 2.84978 R8 2.03511 0.01026 0.00000 0.02787 0.02787 2.06298 R9 2.48713 0.02239 0.00000 0.03535 0.03535 2.52249 R10 2.03511 0.01026 0.00000 0.02787 0.02787 2.06298 R11 2.48713 0.02239 0.00000 0.03535 0.03535 2.52249 R12 2.03080 0.01001 0.00000 0.02700 0.02700 2.05779 R13 2.02839 0.01006 0.00000 0.02701 0.02701 2.05540 R14 2.03080 0.01001 0.00000 0.02700 0.02700 2.05779 R15 2.02839 0.01006 0.00000 0.02701 0.02701 2.05540 A1 1.87991 -0.00008 0.00000 -0.00967 -0.00969 1.87022 A2 1.90951 -0.00024 0.00000 0.00237 0.00235 1.91185 A3 1.91923 -0.00117 0.00000 -0.00406 -0.00413 1.91510 A4 1.89098 -0.00106 0.00000 -0.00495 -0.00497 1.88602 A5 1.91948 -0.00056 0.00000 -0.00074 -0.00074 1.91874 A6 1.94341 0.00301 0.00000 0.01620 0.01616 1.95958 A7 1.89098 -0.00106 0.00000 -0.00495 -0.00497 1.88602 A8 1.90951 -0.00024 0.00000 0.00237 0.00235 1.91185 A9 1.94341 0.00301 0.00000 0.01620 0.01616 1.95958 A10 1.87991 -0.00008 0.00000 -0.00967 -0.00969 1.87022 A11 1.91948 -0.00056 0.00000 -0.00074 -0.00074 1.91874 A12 1.91923 -0.00117 0.00000 -0.00406 -0.00413 1.91510 A13 2.01595 -0.00049 0.00000 -0.00175 -0.00175 2.01421 A14 2.17840 0.00156 0.00000 0.00694 0.00694 2.18534 A15 2.08870 -0.00107 0.00000 -0.00524 -0.00524 2.08345 A16 2.01595 -0.00049 0.00000 -0.00175 -0.00175 2.01421 A17 2.17840 0.00156 0.00000 0.00694 0.00694 2.18534 A18 2.08870 -0.00107 0.00000 -0.00524 -0.00524 2.08345 A19 2.12622 -0.00024 0.00000 -0.00149 -0.00149 2.12473 A20 2.12695 0.00036 0.00000 0.00216 0.00216 2.12911 A21 2.03001 -0.00011 0.00000 -0.00067 -0.00067 2.02934 A22 2.12622 -0.00024 0.00000 -0.00149 -0.00149 2.12473 A23 2.12695 0.00036 0.00000 0.00216 0.00216 2.12911 A24 2.03001 -0.00011 0.00000 -0.00067 -0.00067 2.02934 D1 -1.09660 -0.00082 0.00000 -0.01306 -0.01307 -1.10966 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.01648 -0.00034 0.00000 -0.00713 -0.00717 1.00931 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09660 0.00082 0.00000 0.01306 0.01307 1.10966 D6 -1.02852 0.00049 0.00000 0.00592 0.00590 -1.02262 D7 1.02852 -0.00049 0.00000 -0.00592 -0.00590 1.02262 D8 -1.01648 0.00034 0.00000 0.00713 0.00717 -1.00931 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.04110 0.00053 0.00000 -0.00442 -0.00444 -3.04554 D11 0.11844 0.00059 0.00000 -0.00133 -0.00134 0.11710 D12 -0.97370 -0.00063 0.00000 -0.01921 -0.01921 -0.99291 D13 2.18584 -0.00056 0.00000 -0.01611 -0.01612 2.16972 D14 1.12262 -0.00037 0.00000 -0.01543 -0.01542 1.10721 D15 -2.00102 -0.00030 0.00000 -0.01233 -0.01232 -2.01334 D16 -1.12262 0.00037 0.00000 0.01543 0.01542 -1.10721 D17 2.00102 0.00030 0.00000 0.01233 0.01232 2.01334 D18 0.97370 0.00063 0.00000 0.01921 0.01921 0.99291 D19 -2.18584 0.00056 0.00000 0.01611 0.01612 -2.16972 D20 3.04110 -0.00053 0.00000 0.00442 0.00444 3.04554 D21 -0.11844 -0.00059 0.00000 0.00133 0.00134 -0.11710 D22 0.01839 0.00012 0.00000 0.00396 0.00396 0.02236 D23 -3.12611 0.00009 0.00000 0.00329 0.00329 -3.12282 D24 3.14134 0.00005 0.00000 0.00079 0.00079 -3.14105 D25 -0.00316 0.00003 0.00000 0.00012 0.00012 -0.00304 D26 -0.01839 -0.00012 0.00000 -0.00396 -0.00396 -0.02236 D27 3.12611 -0.00009 0.00000 -0.00329 -0.00329 3.12282 D28 -3.14134 -0.00005 0.00000 -0.00079 -0.00079 3.14105 D29 0.00316 -0.00003 0.00000 -0.00012 -0.00012 0.00304 Item Value Threshold Converged? Maximum Force 0.022390 0.000450 NO RMS Force 0.005331 0.000300 NO Maximum Displacement 0.075271 0.001800 NO RMS Displacement 0.023757 0.001200 NO Predicted change in Energy=-2.159423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009352 -0.005076 -0.000211 2 1 0 -0.008992 -0.008223 1.096723 3 1 0 1.039773 -0.008451 -0.324476 4 6 0 -0.668400 1.303224 -0.515687 5 1 0 -1.717525 1.306600 -0.191423 6 1 0 -0.668760 1.306371 -1.612622 7 6 0 0.032107 2.536504 -0.003348 8 1 0 0.004244 2.675348 1.079112 9 6 0 -0.709859 -1.238355 -0.512551 10 1 0 -0.681996 -1.377200 -1.595011 11 6 0 -1.358250 -2.125852 0.244909 12 1 0 -1.409996 -2.025242 1.327954 13 1 0 -1.860975 -2.990314 -0.182874 14 6 0 0.680498 3.424001 -0.760808 15 1 0 0.732245 3.323390 -1.843853 16 1 0 1.183223 4.288463 -0.333024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096939 0.000000 3 H 1.098099 1.766271 0.000000 4 C 1.552968 2.180500 2.162154 0.000000 5 H 2.162154 2.511407 3.057736 1.098099 0.000000 6 H 2.180500 3.082856 2.511407 1.096939 1.766271 7 C 2.541920 2.772630 2.755959 1.508038 2.146916 8 H 2.889601 2.683661 3.200806 2.208746 2.540121 9 C 1.508038 2.143409 2.146916 2.541920 2.755959 10 H 2.208746 3.093940 2.540121 2.889601 3.200806 11 C 2.525332 2.651497 3.249323 3.579520 3.478676 12 H 2.794083 2.466708 3.577616 3.876553 3.674813 13 H 3.517601 3.736319 4.162438 4.468498 4.299316 14 C 3.579520 3.963077 3.478676 2.525332 3.249323 15 H 3.876553 4.505116 3.674813 2.794083 3.577616 16 H 4.468498 4.682634 4.299316 3.517601 4.162438 6 7 8 9 10 6 H 0.000000 7 C 2.143409 0.000000 8 H 3.093940 1.091684 0.000000 9 C 2.772630 3.880639 4.284904 0.000000 10 H 2.683661 4.284904 4.903570 1.091684 0.000000 11 C 3.963077 4.871579 5.060020 1.334844 2.098358 12 H 4.505116 4.966040 4.915032 2.120576 3.081179 13 H 4.682634 5.844801 6.096833 2.122054 2.446683 14 C 2.651497 1.334844 2.098358 4.871579 5.060020 15 H 2.466708 2.120576 3.081179 4.966040 4.915032 16 H 3.736319 2.122054 2.446683 5.844801 6.096833 11 12 13 14 15 11 C 0.000000 12 H 1.088938 0.000000 13 H 1.087670 1.848607 0.000000 14 C 5.997401 6.198979 6.923621 0.000000 15 H 6.198979 6.577037 7.024706 1.088938 0.000000 16 H 6.923621 7.024706 7.891152 1.087670 1.848607 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329524 -0.654150 0.257738 2 1 0 0.329884 -0.657297 1.354673 3 1 0 1.378649 -0.657525 -0.066527 4 6 0 -0.329524 0.654150 -0.257738 5 1 0 -1.378649 0.657525 0.066527 6 1 0 -0.329884 0.657297 -1.354673 7 6 0 0.370983 1.887429 0.254602 8 1 0 0.343120 2.026274 1.337061 9 6 0 -0.370983 -1.887429 -0.254602 10 1 0 -0.343120 -2.026274 -1.337061 11 6 0 -1.019374 -2.774926 0.502859 12 1 0 -1.071121 -2.674316 1.585903 13 1 0 -1.522099 -3.639388 0.075075 14 6 0 1.019374 2.774926 -0.502859 15 1 0 1.071121 2.674316 -1.585903 16 1 0 1.522099 3.639388 -0.075075 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8663708 1.3407955 1.3226712 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4186070819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611625515 A.U. after 11 cycles Convg = 0.4034D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003061171 -0.000350080 -0.001808664 2 1 0.000393037 0.000132003 0.000441358 3 1 0.000713385 -0.000227956 0.000333984 4 6 0.003061171 0.000350080 0.001808664 5 1 -0.000713385 0.000227956 -0.000333984 6 1 -0.000393037 -0.000132003 -0.000441358 7 6 -0.000528431 -0.000996007 -0.001709887 8 1 0.000560567 0.000518651 -0.000044765 9 6 0.000528431 0.000996007 0.001709887 10 1 -0.000560567 -0.000518651 0.000044765 11 6 0.000441664 0.000339819 -0.000988129 12 1 0.000157006 0.000289878 -0.000315514 13 1 0.000460609 0.000408394 -0.000055965 14 6 -0.000441664 -0.000339819 0.000988129 15 1 -0.000157006 -0.000289878 0.000315514 16 1 -0.000460609 -0.000408394 0.000055965 ------------------------------------------------------------------- Cartesian Forces: Max 0.003061171 RMS 0.000923336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001979142 RMS 0.000580689 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.55D-01 RLast= 1.13D-01 DXMaxT set to 3.39D-01 Eigenvalues --- 0.00230 0.00645 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15915 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21955 Eigenvalues --- 0.22001 0.22005 0.27341 0.30858 0.31459 Eigenvalues --- 0.34856 0.35327 0.35392 0.35426 0.36367 Eigenvalues --- 0.36372 0.36648 0.36699 0.36807 0.37726 Eigenvalues --- 0.62904 0.671131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.96595416D-05. Quartic linear search produced a step of -0.01831. Iteration 1 RMS(Cart)= 0.00915596 RMS(Int)= 0.00003591 Iteration 2 RMS(Cart)= 0.00004925 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07291 0.00044 -0.00042 0.00211 0.00169 2.07460 R2 2.07511 0.00058 -0.00043 0.00253 0.00210 2.07720 R3 2.93468 -0.00152 -0.00001 -0.00542 -0.00543 2.92925 R4 2.84978 -0.00184 0.00003 -0.00581 -0.00578 2.84400 R5 2.07511 0.00058 -0.00043 0.00253 0.00210 2.07720 R6 2.07291 0.00044 -0.00042 0.00211 0.00169 2.07460 R7 2.84978 -0.00184 0.00003 -0.00581 -0.00578 2.84400 R8 2.06298 0.00001 -0.00051 0.00110 0.00059 2.06357 R9 2.52249 -0.00198 -0.00065 -0.00172 -0.00236 2.52012 R10 2.06298 0.00001 -0.00051 0.00110 0.00059 2.06357 R11 2.52249 -0.00198 -0.00065 -0.00172 -0.00236 2.52012 R12 2.05779 -0.00030 -0.00049 0.00024 -0.00025 2.05754 R13 2.05540 -0.00051 -0.00049 -0.00032 -0.00082 2.05458 R14 2.05779 -0.00030 -0.00049 0.00024 -0.00025 2.05754 R15 2.05540 -0.00051 -0.00049 -0.00032 -0.00082 2.05458 A1 1.87022 -0.00024 0.00018 -0.00540 -0.00523 1.86500 A2 1.91185 -0.00009 -0.00004 0.00029 0.00024 1.91209 A3 1.91510 0.00003 0.00008 0.00125 0.00132 1.91643 A4 1.88602 0.00012 0.00009 0.00116 0.00125 1.88726 A5 1.91874 -0.00021 0.00001 -0.00108 -0.00106 1.91767 A6 1.95958 0.00036 -0.00030 0.00336 0.00306 1.96263 A7 1.88602 0.00012 0.00009 0.00116 0.00125 1.88726 A8 1.91185 -0.00009 -0.00004 0.00029 0.00024 1.91209 A9 1.95958 0.00036 -0.00030 0.00336 0.00306 1.96263 A10 1.87022 -0.00024 0.00018 -0.00540 -0.00523 1.86500 A11 1.91874 -0.00021 0.00001 -0.00108 -0.00106 1.91767 A12 1.91510 0.00003 0.00008 0.00125 0.00132 1.91643 A13 2.01421 0.00076 0.00003 0.00462 0.00465 2.01886 A14 2.18534 0.00000 -0.00013 0.00028 0.00015 2.18548 A15 2.08345 -0.00076 0.00010 -0.00484 -0.00474 2.07871 A16 2.01421 0.00076 0.00003 0.00462 0.00465 2.01886 A17 2.18534 0.00000 -0.00013 0.00028 0.00015 2.18548 A18 2.08345 -0.00076 0.00010 -0.00484 -0.00474 2.07871 A19 2.12473 -0.00026 0.00003 -0.00166 -0.00163 2.12309 A20 2.12911 -0.00018 -0.00004 -0.00103 -0.00107 2.12804 A21 2.02934 0.00044 0.00001 0.00269 0.00270 2.03204 A22 2.12473 -0.00026 0.00003 -0.00166 -0.00163 2.12309 A23 2.12911 -0.00018 -0.00004 -0.00103 -0.00107 2.12804 A24 2.02934 0.00044 0.00001 0.00269 0.00270 2.03204 D1 -1.10966 -0.00027 0.00024 -0.00564 -0.00540 -1.11506 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00931 -0.00022 0.00013 -0.00407 -0.00394 1.00536 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.10966 0.00027 -0.00024 0.00564 0.00540 1.11506 D6 -1.02262 0.00005 -0.00011 0.00156 0.00146 -1.02116 D7 1.02262 -0.00005 0.00011 -0.00156 -0.00146 1.02116 D8 -1.00931 0.00022 -0.00013 0.00407 0.00394 -1.00536 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.04554 0.00010 0.00008 -0.01151 -0.01143 -3.05696 D11 0.11710 0.00005 0.00002 -0.01470 -0.01468 0.10242 D12 -0.99291 -0.00030 0.00035 -0.01799 -0.01763 -1.01055 D13 2.16972 -0.00035 0.00030 -0.02118 -0.02088 2.14884 D14 1.10721 -0.00005 0.00028 -0.01505 -0.01476 1.09245 D15 -2.01334 -0.00010 0.00023 -0.01823 -0.01801 -2.03135 D16 -1.10721 0.00005 -0.00028 0.01505 0.01476 -1.09245 D17 2.01334 0.00010 -0.00023 0.01823 0.01801 2.03135 D18 0.99291 0.00030 -0.00035 0.01799 0.01763 1.01055 D19 -2.16972 0.00035 -0.00030 0.02118 0.02088 -2.14884 D20 3.04554 -0.00010 -0.00008 0.01151 0.01143 3.05696 D21 -0.11710 -0.00005 -0.00002 0.01470 0.01468 -0.10242 D22 0.02236 -0.00008 -0.00007 -0.00309 -0.00316 0.01920 D23 -3.12282 -0.00017 -0.00006 -0.00589 -0.00595 -3.12877 D24 -3.14105 -0.00001 -0.00001 0.00032 0.00030 -3.14075 D25 -0.00304 -0.00010 0.00000 -0.00248 -0.00249 -0.00553 D26 -0.02236 0.00008 0.00007 0.00309 0.00316 -0.01920 D27 3.12282 0.00017 0.00006 0.00589 0.00595 3.12877 D28 3.14105 0.00001 0.00001 -0.00032 -0.00030 3.14075 D29 0.00304 0.00010 0.00000 0.00248 0.00249 0.00553 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025728 0.001800 NO RMS Displacement 0.009157 0.001200 NO Predicted change in Energy=-5.148256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015902 -0.005691 0.002182 2 1 0 -0.019863 -0.006447 1.100007 3 1 0 1.037167 -0.016302 -0.312770 4 6 0 -0.661850 1.303840 -0.518081 5 1 0 -1.714918 1.314451 -0.203129 6 1 0 -0.657888 1.304595 -1.615905 7 6 0 0.038093 2.533322 -0.004832 8 1 0 0.017859 2.671825 1.078157 9 6 0 -0.715845 -1.235173 -0.511067 10 1 0 -0.695610 -1.373677 -1.594055 11 6 0 -1.355941 -2.127869 0.245135 12 1 0 -1.401476 -2.030743 1.328643 13 1 0 -1.854580 -2.993233 -0.184500 14 6 0 0.678189 3.426017 -0.761034 15 1 0 0.723724 3.328892 -1.844542 16 1 0 1.176828 4.291382 -0.331398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097832 0.000000 3 H 1.099209 1.764468 0.000000 4 C 1.550095 2.178808 2.161385 0.000000 5 H 2.161385 2.513194 3.058905 1.099209 0.000000 6 H 2.178808 3.082545 2.513194 1.097832 1.764468 7 C 2.539597 2.770280 2.755641 1.504982 2.144299 8 H 2.885820 2.678627 3.193696 2.209381 2.546895 9 C 1.504982 2.142362 2.144299 2.539597 2.755641 10 H 2.209381 3.095791 2.546895 2.885820 3.193696 11 C 2.521580 2.648837 3.239897 3.583418 3.489895 12 H 2.789292 2.461484 3.563592 3.882896 3.692546 13 H 3.512975 3.733234 4.152200 4.471992 4.309988 14 C 3.583418 3.966429 3.489895 2.521580 3.239897 15 H 3.882896 4.510850 3.692546 2.789292 3.563592 16 H 4.471992 4.685330 4.309988 3.512975 4.152200 6 7 8 9 10 6 H 0.000000 7 C 2.142362 0.000000 8 H 3.095791 1.091996 0.000000 9 C 2.770280 3.876371 4.281190 0.000000 10 H 2.678627 4.281190 4.900596 1.091996 0.000000 11 C 3.966429 4.871602 5.061454 1.333593 2.094627 12 H 4.510850 4.968018 4.918476 2.118385 3.077685 13 H 4.685330 5.844425 6.098624 2.119938 2.439880 14 C 2.648837 1.333593 2.094627 4.871602 5.061454 15 H 2.461484 2.118385 3.077685 4.968018 4.918476 16 H 3.733234 2.119938 2.439880 5.844425 6.098624 11 12 13 14 15 11 C 0.000000 12 H 1.088805 0.000000 13 H 1.087236 1.849674 0.000000 14 C 5.999642 6.202257 6.924888 0.000000 15 H 6.202257 6.581130 7.026568 1.088805 0.000000 16 H 6.924888 7.026568 7.891554 1.087236 1.849674 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322974 -0.654765 0.260132 2 1 0 0.319013 -0.655521 1.357956 3 1 0 1.376043 -0.665377 -0.054821 4 6 0 -0.322974 0.654765 -0.260132 5 1 0 -1.376043 0.665377 0.054821 6 1 0 -0.319013 0.655521 -1.357956 7 6 0 0.376969 1.884248 0.253118 8 1 0 0.356735 2.022751 1.336106 9 6 0 -0.376969 -1.884248 -0.253118 10 1 0 -0.356735 -2.022751 -1.336106 11 6 0 -1.017065 -2.776943 0.503084 12 1 0 -1.062600 -2.679818 1.586592 13 1 0 -1.515704 -3.642307 0.073449 14 6 0 1.017065 2.776943 -0.503084 15 1 0 1.062600 2.679818 -1.586592 16 1 0 1.515704 3.642307 -0.073449 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0109290 1.3409399 1.3220379 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5682399565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611693872 A.U. after 9 cycles Convg = 0.9789D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000929061 0.000097441 -0.000602103 2 1 0.000098326 -0.000008970 -0.000011084 3 1 0.000166531 -0.000080727 0.000199870 4 6 0.000929061 -0.000097441 0.000602103 5 1 -0.000166531 0.000080727 -0.000199870 6 1 -0.000098326 0.000008970 0.000011084 7 6 -0.000245882 -0.000252325 -0.000281813 8 1 0.000215837 0.000039743 -0.000137689 9 6 0.000245882 0.000252325 0.000281813 10 1 -0.000215837 -0.000039743 0.000137689 11 6 0.000043738 -0.000306819 -0.000020096 12 1 -0.000017937 0.000063135 -0.000198531 13 1 0.000164806 0.000198421 0.000039163 14 6 -0.000043738 0.000306819 0.000020096 15 1 0.000017937 -0.000063135 0.000198531 16 1 -0.000164806 -0.000198421 -0.000039163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929061 RMS 0.000273721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000404986 RMS 0.000142123 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.33D+00 RLast= 6.15D-02 DXMaxT set to 3.39D-01 Eigenvalues --- 0.00230 0.00466 0.00648 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04060 0.04999 0.05405 0.09176 0.09290 Eigenvalues --- 0.12813 0.12880 0.15584 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.21302 0.21947 Eigenvalues --- 0.22000 0.22035 0.27200 0.31459 0.31880 Eigenvalues --- 0.35051 0.35327 0.35426 0.35483 0.36367 Eigenvalues --- 0.36433 0.36648 0.36713 0.36807 0.37335 Eigenvalues --- 0.62904 0.681781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.60694720D-05. Quartic linear search produced a step of 0.51511. Iteration 1 RMS(Cart)= 0.01166095 RMS(Int)= 0.00004819 Iteration 2 RMS(Cart)= 0.00006808 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07460 -0.00001 0.00087 -0.00040 0.00047 2.07507 R2 2.07720 0.00010 0.00108 -0.00004 0.00104 2.07824 R3 2.92925 -0.00040 -0.00280 -0.00027 -0.00306 2.92619 R4 2.84400 -0.00031 -0.00297 0.00057 -0.00240 2.84160 R5 2.07720 0.00010 0.00108 -0.00004 0.00104 2.07824 R6 2.07460 -0.00001 0.00087 -0.00040 0.00047 2.07507 R7 2.84400 -0.00031 -0.00297 0.00057 -0.00240 2.84160 R8 2.06357 -0.00013 0.00030 -0.00045 -0.00014 2.06343 R9 2.52012 -0.00017 -0.00122 0.00088 -0.00034 2.51978 R10 2.06357 -0.00013 0.00030 -0.00045 -0.00014 2.06343 R11 2.52012 -0.00017 -0.00122 0.00088 -0.00034 2.51978 R12 2.05754 -0.00020 -0.00013 -0.00040 -0.00053 2.05701 R13 2.05458 -0.00025 -0.00042 -0.00041 -0.00083 2.05375 R14 2.05754 -0.00020 -0.00013 -0.00040 -0.00053 2.05701 R15 2.05458 -0.00025 -0.00042 -0.00041 -0.00083 2.05375 A1 1.86500 -0.00006 -0.00269 -0.00133 -0.00402 1.86098 A2 1.91209 -0.00003 0.00012 0.00042 0.00054 1.91263 A3 1.91643 -0.00012 0.00068 -0.00110 -0.00043 1.91600 A4 1.88726 -0.00004 0.00064 -0.00017 0.00048 1.88774 A5 1.91767 -0.00010 -0.00055 -0.00013 -0.00069 1.91698 A6 1.96263 0.00033 0.00158 0.00215 0.00372 1.96635 A7 1.88726 -0.00004 0.00064 -0.00017 0.00048 1.88774 A8 1.91209 -0.00003 0.00012 0.00042 0.00054 1.91263 A9 1.96263 0.00033 0.00158 0.00215 0.00372 1.96635 A10 1.86500 -0.00006 -0.00269 -0.00133 -0.00402 1.86098 A11 1.91767 -0.00010 -0.00055 -0.00013 -0.00069 1.91698 A12 1.91643 -0.00012 0.00068 -0.00110 -0.00043 1.91600 A13 2.01886 0.00009 0.00240 -0.00066 0.00173 2.02059 A14 2.18548 0.00015 0.00008 0.00109 0.00117 2.18665 A15 2.07871 -0.00024 -0.00244 -0.00042 -0.00287 2.07584 A16 2.01886 0.00009 0.00240 -0.00066 0.00173 2.02059 A17 2.18548 0.00015 0.00008 0.00109 0.00117 2.18665 A18 2.07871 -0.00024 -0.00244 -0.00042 -0.00287 2.07584 A19 2.12309 -0.00002 -0.00084 0.00038 -0.00046 2.12263 A20 2.12804 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A21 2.03204 0.00009 0.00139 -0.00018 0.00121 2.03325 A22 2.12309 -0.00002 -0.00084 0.00038 -0.00046 2.12263 A23 2.12804 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A24 2.03204 0.00009 0.00139 -0.00018 0.00121 2.03325 D1 -1.11506 -0.00011 -0.00278 -0.00144 -0.00423 -1.11929 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00536 -0.00006 -0.00203 -0.00035 -0.00239 1.00298 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11506 0.00011 0.00278 0.00144 0.00423 1.11929 D6 -1.02116 0.00006 0.00075 0.00109 0.00184 -1.01932 D7 1.02116 -0.00006 -0.00075 -0.00109 -0.00184 1.01932 D8 -1.00536 0.00006 0.00203 0.00035 0.00239 -1.00298 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.05696 0.00003 -0.00589 -0.01115 -0.01703 -3.07399 D11 0.10242 0.00002 -0.00756 -0.01146 -0.01902 0.08341 D12 -1.01055 -0.00018 -0.00908 -0.01349 -0.02257 -1.03312 D13 2.14884 -0.00019 -0.01076 -0.01380 -0.02456 2.12428 D14 1.09245 -0.00007 -0.00761 -0.01237 -0.01997 1.07247 D15 -2.03135 -0.00009 -0.00928 -0.01268 -0.02197 -2.05332 D16 -1.09245 0.00007 0.00761 0.01237 0.01997 -1.07247 D17 2.03135 0.00009 0.00928 0.01268 0.02197 2.05332 D18 1.01055 0.00018 0.00908 0.01349 0.02257 1.03312 D19 -2.14884 0.00019 0.01076 0.01380 0.02456 -2.12428 D20 3.05696 -0.00003 0.00589 0.01115 0.01703 3.07399 D21 -0.10242 -0.00002 0.00756 0.01146 0.01902 -0.08341 D22 0.01920 -0.00007 -0.00163 -0.00242 -0.00405 0.01515 D23 -3.12877 -0.00004 -0.00306 0.00004 -0.00302 -3.13179 D24 -3.14075 -0.00005 0.00016 -0.00211 -0.00195 3.14048 D25 -0.00553 -0.00002 -0.00128 0.00036 -0.00093 -0.00646 D26 -0.01920 0.00007 0.00163 0.00242 0.00405 -0.01515 D27 3.12877 0.00004 0.00306 -0.00004 0.00302 3.13179 D28 3.14075 0.00005 -0.00016 0.00211 0.00195 -3.14048 D29 0.00553 0.00002 0.00128 -0.00036 0.00093 0.00646 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.030785 0.001800 NO RMS Displacement 0.011653 0.001200 NO Predicted change in Energy=-1.722027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023127 -0.006853 0.005687 2 1 0 -0.034102 -0.005298 1.103712 3 1 0 1.033595 -0.024972 -0.298410 4 6 0 -0.654624 1.305002 -0.521586 5 1 0 -1.711347 1.323121 -0.217488 6 1 0 -0.643650 1.303446 -1.619611 7 6 0 0.045384 2.532527 -0.007466 8 1 0 0.034149 2.666655 1.076128 9 6 0 -0.723136 -1.234379 -0.508432 10 1 0 -0.711901 -1.368507 -1.592026 11 6 0 -1.353408 -2.134746 0.246606 12 1 0 -1.392674 -2.043379 1.330576 13 1 0 -1.850021 -2.999547 -0.185396 14 6 0 0.675656 3.432894 -0.762504 15 1 0 0.714923 3.341527 -1.846475 16 1 0 1.172269 4.297695 -0.330502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098081 0.000000 3 H 1.099758 1.762473 0.000000 4 C 1.548473 2.177964 2.160723 0.000000 5 H 2.160723 2.514641 3.059185 1.099758 0.000000 6 H 2.177964 3.082345 2.514641 1.098081 1.762473 7 C 2.540339 2.771569 2.757175 1.503712 2.143100 8 H 2.880412 2.672967 3.183254 2.209344 2.554464 9 C 1.503712 2.141125 2.143100 2.540339 2.757175 10 H 2.209344 3.095926 2.554464 2.880412 3.183254 11 C 2.521034 2.647593 3.232023 3.593088 3.507185 12 H 2.788982 2.459869 3.551668 3.897034 3.719055 13 H 3.511448 3.731607 4.144407 4.480082 4.325010 14 C 3.593088 3.975888 3.507185 2.521034 3.232023 15 H 3.897034 4.523923 3.719055 2.788982 3.551668 16 H 4.480082 4.693405 4.325010 3.511448 4.144407 6 7 8 9 10 6 H 0.000000 7 C 2.141125 0.000000 8 H 3.095926 1.091922 0.000000 9 C 2.771569 3.877005 4.278128 0.000000 10 H 2.672967 4.278128 4.894709 1.091922 0.000000 11 C 3.975888 4.878997 5.066249 1.333412 2.092659 12 H 4.523923 4.979687 4.927980 2.117714 3.075794 13 H 4.693405 5.850475 6.103064 2.118972 2.436025 14 C 2.647593 1.333412 2.092659 4.878997 5.066249 15 H 2.459869 2.117714 3.075794 4.979687 4.927980 16 H 3.731607 2.118972 2.436025 5.850475 6.103064 11 12 13 14 15 11 C 0.000000 12 H 1.088523 0.000000 13 H 1.086798 1.849756 0.000000 14 C 6.011158 6.216795 6.934580 0.000000 15 H 6.216795 6.597941 7.038986 1.088523 0.000000 16 H 6.934580 7.038986 7.899685 1.086798 1.849756 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315748 -0.655928 0.263637 2 1 0 0.304774 -0.654372 1.361662 3 1 0 1.372471 -0.674047 -0.040461 4 6 0 -0.315748 0.655928 -0.263637 5 1 0 -1.372471 0.674047 0.040461 6 1 0 -0.304774 0.654372 -1.361662 7 6 0 0.384260 1.883453 0.250483 8 1 0 0.373025 2.017581 1.334077 9 6 0 -0.384260 -1.883453 -0.250483 10 1 0 -0.373025 -2.017581 -1.334077 11 6 0 -1.014532 -2.783820 0.504555 12 1 0 -1.053798 -2.692453 1.588525 13 1 0 -1.511145 -3.648621 0.072553 14 6 0 1.014532 2.783820 -0.504555 15 1 0 1.053798 2.692453 -1.588525 16 1 0 1.511145 3.648621 -0.072553 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1788488 1.3373817 1.3176315 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5470775879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611713851 A.U. after 9 cycles Convg = 0.4102D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327625 0.000269502 0.000205981 2 1 -0.000080668 -0.000005604 -0.000068919 3 1 -0.000065099 -0.000050329 0.000003001 4 6 -0.000327625 -0.000269502 -0.000205981 5 1 0.000065099 0.000050329 -0.000003001 6 1 0.000080668 0.000005604 0.000068919 7 6 0.000182294 0.000171063 0.000237273 8 1 -0.000016182 -0.000112568 -0.000020525 9 6 -0.000182294 -0.000171063 -0.000237273 10 1 0.000016182 0.000112568 0.000020525 11 6 0.000051688 -0.000032259 0.000162369 12 1 -0.000042534 -0.000036252 0.000004615 13 1 0.000009318 -0.000042217 0.000008972 14 6 -0.000051688 0.000032259 -0.000162369 15 1 0.000042534 0.000036252 -0.000004615 16 1 -0.000009318 0.000042217 -0.000008972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327625 RMS 0.000130349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000230719 RMS 0.000063677 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.16D+00 RLast= 7.43D-02 DXMaxT set to 3.39D-01 Eigenvalues --- 0.00230 0.00325 0.00648 0.01692 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05394 0.05420 0.09188 0.09333 Eigenvalues --- 0.12841 0.12908 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16851 0.21757 0.21943 Eigenvalues --- 0.22000 0.22046 0.27219 0.31459 0.33648 Eigenvalues --- 0.35276 0.35327 0.35426 0.35802 0.36367 Eigenvalues --- 0.36527 0.36648 0.36753 0.36807 0.37472 Eigenvalues --- 0.62904 0.695581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.64574618D-06. Quartic linear search produced a step of 0.20567. Iteration 1 RMS(Cart)= 0.00547409 RMS(Int)= 0.00001001 Iteration 2 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07507 -0.00007 0.00010 -0.00011 -0.00001 2.07506 R2 2.07824 -0.00006 0.00021 -0.00012 0.00010 2.07834 R3 2.92619 0.00000 -0.00063 -0.00013 -0.00076 2.92543 R4 2.84160 0.00023 -0.00049 0.00063 0.00014 2.84174 R5 2.07824 -0.00006 0.00021 -0.00012 0.00010 2.07834 R6 2.07507 -0.00007 0.00010 -0.00011 -0.00001 2.07506 R7 2.84160 0.00023 -0.00049 0.00063 0.00014 2.84174 R8 2.06343 -0.00003 -0.00003 0.00000 -0.00003 2.06340 R9 2.51978 0.00016 -0.00007 0.00018 0.00011 2.51989 R10 2.06343 -0.00003 -0.00003 0.00000 -0.00003 2.06340 R11 2.51978 0.00016 -0.00007 0.00018 0.00011 2.51989 R12 2.05701 0.00000 -0.00011 0.00007 -0.00004 2.05697 R13 2.05375 0.00003 -0.00017 0.00014 -0.00003 2.05373 R14 2.05701 0.00000 -0.00011 0.00007 -0.00004 2.05697 R15 2.05375 0.00003 -0.00017 0.00014 -0.00003 2.05373 A1 1.86098 0.00002 -0.00083 0.00065 -0.00018 1.86080 A2 1.91263 0.00002 0.00011 0.00014 0.00025 1.91289 A3 1.91600 -0.00001 -0.00009 -0.00013 -0.00022 1.91578 A4 1.88774 0.00003 0.00010 0.00028 0.00038 1.88812 A5 1.91698 -0.00002 -0.00014 -0.00038 -0.00052 1.91646 A6 1.96635 -0.00004 0.00076 -0.00050 0.00026 1.96662 A7 1.88774 0.00003 0.00010 0.00028 0.00038 1.88812 A8 1.91263 0.00002 0.00011 0.00014 0.00025 1.91289 A9 1.96635 -0.00004 0.00076 -0.00050 0.00026 1.96662 A10 1.86098 0.00002 -0.00083 0.00065 -0.00018 1.86080 A11 1.91698 -0.00002 -0.00014 -0.00038 -0.00052 1.91646 A12 1.91600 -0.00001 -0.00009 -0.00013 -0.00022 1.91578 A13 2.02059 -0.00010 0.00036 -0.00055 -0.00020 2.02039 A14 2.18665 0.00000 0.00024 -0.00013 0.00011 2.18676 A15 2.07584 0.00011 -0.00059 0.00070 0.00011 2.07595 A16 2.02059 -0.00010 0.00036 -0.00055 -0.00020 2.02039 A17 2.18665 0.00000 0.00024 -0.00013 0.00011 2.18676 A18 2.07584 0.00011 -0.00059 0.00070 0.00011 2.07595 A19 2.12263 0.00007 -0.00009 0.00039 0.00030 2.12293 A20 2.12729 -0.00002 -0.00015 -0.00014 -0.00029 2.12700 A21 2.03325 -0.00005 0.00025 -0.00026 -0.00001 2.03324 A22 2.12263 0.00007 -0.00009 0.00039 0.00030 2.12293 A23 2.12729 -0.00002 -0.00015 -0.00014 -0.00029 2.12700 A24 2.03325 -0.00005 0.00025 -0.00026 -0.00001 2.03324 D1 -1.11929 0.00005 -0.00087 0.00100 0.00013 -1.11916 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00298 0.00002 -0.00049 0.00040 -0.00009 1.00289 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11929 -0.00005 0.00087 -0.00100 -0.00013 1.11916 D6 -1.01932 -0.00003 0.00038 -0.00060 -0.00022 -1.01954 D7 1.01932 0.00003 -0.00038 0.00060 0.00022 1.01954 D8 -1.00298 -0.00002 0.00049 -0.00040 0.00009 -1.00289 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.07399 -0.00003 -0.00350 -0.00489 -0.00839 -3.08238 D11 0.08341 -0.00005 -0.00391 -0.00649 -0.01040 0.07301 D12 -1.03312 -0.00002 -0.00464 -0.00440 -0.00904 -1.04216 D13 2.12428 -0.00004 -0.00505 -0.00600 -0.01105 2.11323 D14 1.07247 -0.00002 -0.00411 -0.00463 -0.00874 1.06373 D15 -2.05332 -0.00005 -0.00452 -0.00623 -0.01075 -2.06407 D16 -1.07247 0.00002 0.00411 0.00463 0.00874 -1.06373 D17 2.05332 0.00005 0.00452 0.00623 0.01075 2.06407 D18 1.03312 0.00002 0.00464 0.00440 0.00904 1.04216 D19 -2.12428 0.00004 0.00505 0.00600 0.01105 -2.11323 D20 3.07399 0.00003 0.00350 0.00489 0.00839 3.08238 D21 -0.08341 0.00005 0.00391 0.00649 0.01040 -0.07301 D22 0.01515 -0.00003 -0.00083 -0.00116 -0.00199 0.01316 D23 -3.13179 -0.00003 -0.00062 -0.00178 -0.00240 -3.13419 D24 3.14048 0.00000 -0.00040 0.00048 0.00008 3.14056 D25 -0.00646 -0.00001 -0.00019 -0.00014 -0.00033 -0.00679 D26 -0.01515 0.00003 0.00083 0.00116 0.00199 -0.01316 D27 3.13179 0.00003 0.00062 0.00178 0.00240 3.13419 D28 -3.14048 0.00000 0.00040 -0.00048 -0.00008 -3.14056 D29 0.00646 0.00001 0.00019 0.00014 0.00033 0.00679 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.013270 0.001800 NO RMS Displacement 0.005473 0.001200 NO Predicted change in Energy=-2.425523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025977 -0.007153 0.007740 2 1 0 -0.041124 -0.004325 1.105706 3 1 0 1.031937 -0.028909 -0.292131 4 6 0 -0.651775 1.305302 -0.523639 5 1 0 -1.709689 1.327058 -0.223767 6 1 0 -0.636627 1.302473 -1.621604 7 6 0 0.049161 2.531968 -0.008525 8 1 0 0.041147 2.663102 1.075448 9 6 0 -0.726913 -1.233820 -0.507374 10 1 0 -0.718898 -1.364953 -1.591347 11 6 0 -1.352479 -2.137765 0.247403 12 1 0 -1.388465 -2.049672 1.331735 13 1 0 -1.848053 -3.002696 -0.185496 14 6 0 0.674727 3.435914 -0.763301 15 1 0 0.710713 3.347820 -1.847634 16 1 0 1.170301 4.300845 -0.330402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098074 0.000000 3 H 1.099808 1.762389 0.000000 4 C 1.548071 2.177792 2.160695 0.000000 5 H 2.160695 2.514793 3.059385 1.099808 0.000000 6 H 2.177792 3.082299 2.514793 1.098074 1.762389 7 C 2.540285 2.771722 2.757603 1.503784 2.142823 8 H 2.876590 2.668867 3.177871 2.209263 2.557030 9 C 1.503784 2.141025 2.142823 2.540285 2.757603 10 H 2.209263 3.095930 2.557030 2.876590 3.177871 11 C 2.521221 2.647244 3.228593 3.597249 3.514911 12 H 2.789484 2.459646 3.546657 3.903969 3.731632 13 H 3.511493 3.731277 4.141150 4.483778 4.332133 14 C 3.597249 3.980059 3.514911 2.521221 3.228593 15 H 3.903969 4.530381 3.731632 2.789484 3.546657 16 H 4.483778 4.697281 4.332133 3.511493 4.141150 6 7 8 9 10 6 H 0.000000 7 C 2.141025 0.000000 8 H 3.095930 1.091906 0.000000 9 C 2.771722 3.877151 4.275657 0.000000 10 H 2.668867 4.275657 4.890265 1.091906 0.000000 11 C 3.980059 4.882264 5.067167 1.333468 2.092764 12 H 4.530381 4.985428 4.931502 2.117921 3.075966 13 H 4.697281 5.853482 6.104124 2.118841 2.435900 14 C 2.647244 1.333468 2.092764 4.882264 5.067167 15 H 2.459646 2.117921 3.075966 4.985428 4.931502 16 H 3.731277 2.118841 2.435900 5.853482 6.104124 11 12 13 14 15 11 C 0.000000 12 H 1.088500 0.000000 13 H 1.086785 1.849721 0.000000 14 C 6.016393 6.223953 6.939307 0.000000 15 H 6.223953 6.606653 7.045499 1.088500 0.000000 16 H 6.939307 7.045499 7.903997 1.086785 1.849721 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312899 -0.656227 0.265690 2 1 0 0.297751 -0.653399 1.363655 3 1 0 1.370813 -0.677983 -0.034182 4 6 0 -0.312899 0.656227 -0.265690 5 1 0 -1.370813 0.677983 0.034182 6 1 0 -0.297751 0.653399 -1.363655 7 6 0 0.388037 1.882894 0.249425 8 1 0 0.380023 2.014028 1.333398 9 6 0 -0.388037 -1.882894 -0.249425 10 1 0 -0.380023 -2.014028 -1.333398 11 6 0 -1.013603 -2.786839 0.505352 12 1 0 -1.049589 -2.698746 1.589685 13 1 0 -1.509177 -3.651771 0.072453 14 6 0 1.013603 2.786839 -0.505352 15 1 0 1.049589 2.698746 -1.589685 16 1 0 1.509177 3.651771 -0.072453 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2459058 1.3358198 1.3156316 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5179996431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611717120 A.U. after 8 cycles Convg = 0.4673D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293206 0.000155018 0.000202667 2 1 -0.000063527 -0.000004988 -0.000058154 3 1 -0.000067967 -0.000020448 -0.000017838 4 6 -0.000293206 -0.000155018 -0.000202667 5 1 0.000067967 0.000020448 0.000017838 6 1 0.000063527 0.000004988 0.000058154 7 6 0.000124511 0.000221236 0.000138269 8 1 -0.000022039 -0.000085348 -0.000011551 9 6 -0.000124511 -0.000221236 -0.000138269 10 1 0.000022039 0.000085348 0.000011551 11 6 0.000066018 0.000014114 0.000070441 12 1 -0.000029242 -0.000020893 0.000010266 13 1 -0.000031179 -0.000037232 0.000012941 14 6 -0.000066018 -0.000014114 -0.000070441 15 1 0.000029242 0.000020893 -0.000010266 16 1 0.000031179 0.000037232 -0.000012941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293206 RMS 0.000105827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212968 RMS 0.000050916 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.35D+00 RLast= 3.42D-02 DXMaxT set to 3.39D-01 Eigenvalues --- 0.00230 0.00237 0.00648 0.01704 0.01744 Eigenvalues --- 0.03140 0.03198 0.03198 0.03290 0.04026 Eigenvalues --- 0.04028 0.05352 0.05392 0.09184 0.09337 Eigenvalues --- 0.12843 0.12907 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16021 0.16227 0.21760 0.21943 Eigenvalues --- 0.22000 0.22078 0.27524 0.31459 0.32622 Eigenvalues --- 0.35118 0.35327 0.35426 0.35457 0.36367 Eigenvalues --- 0.36418 0.36648 0.36707 0.36807 0.37802 Eigenvalues --- 0.62904 0.686161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.17071206D-07. Quartic linear search produced a step of 0.52682. Iteration 1 RMS(Cart)= 0.00313794 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07506 -0.00006 -0.00001 -0.00015 -0.00016 2.07490 R2 2.07834 -0.00006 0.00005 -0.00017 -0.00012 2.07821 R3 2.92543 0.00009 -0.00040 0.00042 0.00002 2.92545 R4 2.84174 0.00021 0.00007 0.00058 0.00066 2.84239 R5 2.07834 -0.00006 0.00005 -0.00017 -0.00012 2.07821 R6 2.07506 -0.00006 -0.00001 -0.00015 -0.00016 2.07490 R7 2.84174 0.00021 0.00007 0.00058 0.00066 2.84239 R8 2.06340 -0.00002 -0.00002 -0.00005 -0.00007 2.06333 R9 2.51989 0.00008 0.00006 -0.00002 0.00004 2.51993 R10 2.06340 -0.00002 -0.00002 -0.00005 -0.00007 2.06333 R11 2.51989 0.00008 0.00006 -0.00002 0.00004 2.51993 R12 2.05697 0.00001 -0.00002 0.00000 -0.00002 2.05694 R13 2.05373 0.00004 -0.00001 0.00010 0.00008 2.05381 R14 2.05697 0.00001 -0.00002 0.00000 -0.00002 2.05694 R15 2.05373 0.00004 -0.00001 0.00010 0.00008 2.05381 A1 1.86080 0.00003 -0.00010 0.00054 0.00044 1.86124 A2 1.91289 0.00001 0.00013 -0.00001 0.00013 1.91302 A3 1.91578 -0.00001 -0.00011 -0.00012 -0.00023 1.91555 A4 1.88812 0.00001 0.00020 -0.00001 0.00019 1.88831 A5 1.91646 -0.00001 -0.00027 -0.00016 -0.00043 1.91603 A6 1.96662 -0.00002 0.00014 -0.00021 -0.00007 1.96655 A7 1.88812 0.00001 0.00020 -0.00001 0.00019 1.88831 A8 1.91289 0.00001 0.00013 -0.00001 0.00013 1.91302 A9 1.96662 -0.00002 0.00014 -0.00021 -0.00007 1.96655 A10 1.86080 0.00003 -0.00010 0.00054 0.00044 1.86124 A11 1.91646 -0.00001 -0.00027 -0.00016 -0.00043 1.91603 A12 1.91578 -0.00001 -0.00011 -0.00012 -0.00023 1.91555 A13 2.02039 -0.00008 -0.00010 -0.00042 -0.00052 2.01987 A14 2.18676 0.00000 0.00006 -0.00005 0.00001 2.18677 A15 2.07595 0.00009 0.00006 0.00046 0.00052 2.07647 A16 2.02039 -0.00008 -0.00010 -0.00042 -0.00052 2.01987 A17 2.18676 0.00000 0.00006 -0.00005 0.00001 2.18677 A18 2.07595 0.00009 0.00006 0.00046 0.00052 2.07647 A19 2.12293 0.00003 0.00016 0.00007 0.00022 2.12315 A20 2.12700 0.00001 -0.00015 0.00016 0.00001 2.12701 A21 2.03324 -0.00004 0.00000 -0.00023 -0.00023 2.03301 A22 2.12293 0.00003 0.00016 0.00007 0.00022 2.12315 A23 2.12700 0.00001 -0.00015 0.00016 0.00001 2.12701 A24 2.03324 -0.00004 0.00000 -0.00023 -0.00023 2.03301 D1 -1.11916 0.00004 0.00007 0.00063 0.00070 -1.11845 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00289 0.00002 -0.00005 0.00030 0.00025 1.00314 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11916 -0.00004 -0.00007 -0.00063 -0.00070 1.11845 D6 -1.01954 -0.00002 -0.00012 -0.00034 -0.00045 -1.01999 D7 1.01954 0.00002 0.00012 0.00034 0.00045 1.01999 D8 -1.00289 -0.00002 0.00005 -0.00030 -0.00025 -1.00314 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.08238 -0.00003 -0.00442 -0.00132 -0.00574 -3.08812 D11 0.07301 -0.00002 -0.00548 -0.00047 -0.00594 0.06706 D12 -1.04216 0.00000 -0.00476 -0.00083 -0.00559 -1.04775 D13 2.11323 0.00000 -0.00582 0.00003 -0.00579 2.10743 D14 1.06373 -0.00002 -0.00461 -0.00108 -0.00569 1.05804 D15 -2.06407 -0.00001 -0.00566 -0.00023 -0.00589 -2.06996 D16 -1.06373 0.00002 0.00461 0.00108 0.00569 -1.05804 D17 2.06407 0.00001 0.00566 0.00023 0.00589 2.06996 D18 1.04216 0.00000 0.00476 0.00083 0.00559 1.04775 D19 -2.11323 0.00000 0.00582 -0.00003 0.00579 -2.10743 D20 3.08238 0.00003 0.00442 0.00132 0.00574 3.08812 D21 -0.07301 0.00002 0.00548 0.00047 0.00594 -0.06706 D22 0.01316 -0.00001 -0.00105 0.00015 -0.00090 0.01227 D23 -3.13419 0.00001 -0.00126 0.00112 -0.00014 -3.13433 D24 3.14056 -0.00001 0.00004 -0.00073 -0.00069 3.13987 D25 -0.00679 0.00001 -0.00018 0.00023 0.00006 -0.00673 D26 -0.01316 0.00001 0.00105 -0.00015 0.00090 -0.01227 D27 3.13419 -0.00001 0.00126 -0.00112 0.00014 3.13433 D28 -3.14056 0.00001 -0.00004 0.00073 0.00069 -3.13987 D29 0.00679 -0.00001 0.00018 -0.00023 -0.00006 0.00673 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.007846 0.001800 NO RMS Displacement 0.003138 0.001200 NO Predicted change in Energy=-8.595523D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027365 -0.007275 0.009081 2 1 0 -0.045276 -0.003662 1.106917 3 1 0 1.031072 -0.030934 -0.288558 4 6 0 -0.650387 1.305423 -0.524979 5 1 0 -1.708824 1.329083 -0.227340 6 1 0 -0.632475 1.301810 -1.622816 7 6 0 0.050977 2.531976 -0.009163 8 1 0 0.045039 2.660692 1.075077 9 6 0 -0.728729 -1.233827 -0.506736 10 1 0 -0.722791 -1.362543 -1.590975 11 6 0 -1.351729 -2.139708 0.247876 12 1 0 -1.385971 -2.053450 1.332400 13 1 0 -1.847568 -3.004336 -0.185436 14 6 0 0.673977 3.437857 -0.763775 15 1 0 0.708219 3.351598 -1.848299 16 1 0 1.169817 4.302484 -0.330463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097988 0.000000 3 H 1.099744 1.762561 0.000000 4 C 1.548081 2.177832 2.160799 0.000000 5 H 2.160799 2.514725 3.059481 1.099744 0.000000 6 H 2.177832 3.082289 2.514725 1.097988 1.762561 7 C 2.540524 2.772067 2.758107 1.504131 2.142767 8 H 2.873958 2.666074 3.174368 2.209197 2.558419 9 C 1.504131 2.141096 2.142767 2.540524 2.758107 10 H 2.209197 3.095838 2.558419 2.873958 3.174368 11 C 2.521554 2.647161 3.226829 3.599738 3.519355 12 H 2.789949 2.459662 3.544033 3.908065 3.738790 13 H 3.511888 3.731284 4.139846 4.485817 4.335842 14 C 3.599738 3.982570 3.519355 2.521554 3.226829 15 H 3.908065 4.534185 3.738790 2.789949 3.544033 16 H 4.485817 4.699511 4.335842 3.511888 4.139846 6 7 8 9 10 6 H 0.000000 7 C 2.141096 0.000000 8 H 3.095838 1.091869 0.000000 9 C 2.772067 3.877730 4.274123 0.000000 10 H 2.666074 4.274123 4.887107 1.091869 0.000000 11 C 3.982570 4.884494 5.067451 1.333487 2.093065 12 H 4.534185 4.989062 4.933268 2.118058 3.076245 13 H 4.699511 5.855450 6.104375 2.118900 2.436421 14 C 2.647161 1.333487 2.093065 4.884494 5.067451 15 H 2.459662 2.118058 3.076245 4.989062 4.933268 16 H 3.731284 2.118900 2.436421 5.855450 6.104375 11 12 13 14 15 11 C 0.000000 12 H 1.088488 0.000000 13 H 1.086829 1.849617 0.000000 14 C 6.019647 6.228305 6.942227 0.000000 15 H 6.228305 6.611885 7.049473 1.088488 0.000000 16 H 6.942227 7.049473 7.906660 1.086829 1.849617 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311511 -0.656349 0.267030 2 1 0 0.293600 -0.652736 1.364867 3 1 0 1.369948 -0.680009 -0.030609 4 6 0 -0.311511 0.656349 -0.267030 5 1 0 -1.369948 0.680009 0.030609 6 1 0 -0.293600 0.652736 -1.364867 7 6 0 0.389853 1.882901 0.248787 8 1 0 0.383915 2.011618 1.333026 9 6 0 -0.389853 -1.882901 -0.248787 10 1 0 -0.383915 -2.011618 -1.333026 11 6 0 -1.012853 -2.788782 0.505825 12 1 0 -1.047095 -2.702524 1.590350 13 1 0 -1.508693 -3.653410 0.072513 14 6 0 1.012853 2.788782 -0.505825 15 1 0 1.047095 2.702524 -1.590350 16 1 0 1.508693 3.653410 -0.072513 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2794574 1.3347756 1.3143524 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4886970540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611718062 A.U. after 7 cycles Convg = 0.7118D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102676 0.000029942 0.000062524 2 1 -0.000018759 0.000000415 -0.000012827 3 1 -0.000015284 0.000005760 -0.000006723 4 6 -0.000102676 -0.000029942 -0.000062524 5 1 0.000015284 -0.000005760 0.000006723 6 1 0.000018759 -0.000000415 0.000012827 7 6 0.000054192 0.000049963 0.000025887 8 1 -0.000022400 -0.000016507 0.000001346 9 6 -0.000054192 -0.000049963 -0.000025887 10 1 0.000022400 0.000016507 -0.000001346 11 6 0.000008142 0.000021380 0.000003710 12 1 0.000000001 -0.000007344 0.000014361 13 1 -0.000004397 -0.000020286 0.000011505 14 6 -0.000008142 -0.000021380 -0.000003710 15 1 -0.000000001 0.000007344 -0.000014361 16 1 0.000004397 0.000020286 -0.000011505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102676 RMS 0.000031896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054265 RMS 0.000014817 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.10D+00 RLast= 2.02D-02 DXMaxT set to 3.39D-01 Eigenvalues --- 0.00230 0.00242 0.00648 0.01704 0.01748 Eigenvalues --- 0.03141 0.03198 0.03198 0.03308 0.04027 Eigenvalues --- 0.04031 0.04882 0.05392 0.09211 0.09337 Eigenvalues --- 0.12842 0.12927 0.14761 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16085 0.21640 0.21943 Eigenvalues --- 0.22000 0.22053 0.27251 0.30037 0.31459 Eigenvalues --- 0.35038 0.35327 0.35417 0.35426 0.36367 Eigenvalues --- 0.36420 0.36648 0.36705 0.36807 0.37898 Eigenvalues --- 0.62904 0.680661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.56578665D-08. Quartic linear search produced a step of 0.11776. Iteration 1 RMS(Cart)= 0.00011537 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07490 -0.00001 -0.00002 -0.00004 -0.00006 2.07483 R2 2.07821 -0.00001 -0.00001 -0.00005 -0.00006 2.07815 R3 2.92545 0.00002 0.00000 0.00012 0.00012 2.92557 R4 2.84239 0.00005 0.00008 0.00015 0.00023 2.84263 R5 2.07821 -0.00001 -0.00001 -0.00005 -0.00006 2.07815 R6 2.07490 -0.00001 -0.00002 -0.00004 -0.00006 2.07483 R7 2.84239 0.00005 0.00008 0.00015 0.00023 2.84263 R8 2.06333 0.00000 -0.00001 0.00000 -0.00001 2.06333 R9 2.51993 0.00002 0.00000 0.00001 0.00001 2.51994 R10 2.06333 0.00000 -0.00001 0.00000 -0.00001 2.06333 R11 2.51993 0.00002 0.00000 0.00001 0.00001 2.51994 R12 2.05694 0.00001 0.00000 0.00002 0.00002 2.05697 R13 2.05381 0.00002 0.00001 0.00004 0.00005 2.05385 R14 2.05694 0.00001 0.00000 0.00002 0.00002 2.05697 R15 2.05381 0.00002 0.00001 0.00004 0.00005 2.05385 A1 1.86124 0.00001 0.00005 0.00021 0.00026 1.86150 A2 1.91302 0.00001 0.00002 -0.00002 -0.00001 1.91301 A3 1.91555 0.00000 -0.00003 -0.00003 -0.00005 1.91549 A4 1.88831 0.00000 0.00002 -0.00002 0.00000 1.88831 A5 1.91603 0.00001 -0.00005 0.00010 0.00004 1.91608 A6 1.96655 -0.00002 -0.00001 -0.00020 -0.00021 1.96634 A7 1.88831 0.00000 0.00002 -0.00002 0.00000 1.88831 A8 1.91302 0.00001 0.00002 -0.00002 -0.00001 1.91301 A9 1.96655 -0.00002 -0.00001 -0.00020 -0.00021 1.96634 A10 1.86124 0.00001 0.00005 0.00021 0.00026 1.86150 A11 1.91603 0.00001 -0.00005 0.00010 0.00004 1.91608 A12 1.91555 0.00000 -0.00003 -0.00003 -0.00005 1.91549 A13 2.01987 -0.00002 -0.00006 -0.00014 -0.00020 2.01967 A14 2.18677 -0.00001 0.00000 -0.00004 -0.00004 2.18672 A15 2.07647 0.00003 0.00006 0.00018 0.00025 2.07671 A16 2.01987 -0.00002 -0.00006 -0.00014 -0.00020 2.01967 A17 2.18677 -0.00001 0.00000 -0.00004 -0.00004 2.18672 A18 2.07647 0.00003 0.00006 0.00018 0.00025 2.07671 A19 2.12315 0.00000 0.00003 0.00000 0.00003 2.12318 A20 2.12701 0.00001 0.00000 0.00010 0.00010 2.12710 A21 2.03301 -0.00002 -0.00003 -0.00010 -0.00012 2.03289 A22 2.12315 0.00000 0.00003 0.00000 0.00003 2.12318 A23 2.12701 0.00001 0.00000 0.00010 0.00010 2.12710 A24 2.03301 -0.00002 -0.00003 -0.00010 -0.00012 2.03289 D1 -1.11845 0.00001 0.00008 0.00022 0.00030 -1.11815 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00314 0.00001 0.00003 0.00019 0.00022 1.00337 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.11845 -0.00001 -0.00008 -0.00022 -0.00030 1.11815 D6 -1.01999 0.00000 -0.00005 -0.00003 -0.00008 -1.02008 D7 1.01999 0.00000 0.00005 0.00003 0.00008 1.02008 D8 -1.00314 -0.00001 -0.00003 -0.00019 -0.00022 -1.00337 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.08812 -0.00001 -0.00068 0.00057 -0.00010 -3.08822 D11 0.06706 -0.00001 -0.00070 0.00040 -0.00030 0.06676 D12 -1.04775 0.00001 -0.00066 0.00087 0.00021 -1.04754 D13 2.10743 0.00001 -0.00068 0.00069 0.00001 2.10744 D14 1.05804 0.00000 -0.00067 0.00077 0.00010 1.05814 D15 -2.06996 0.00000 -0.00069 0.00059 -0.00010 -2.07007 D16 -1.05804 0.00000 0.00067 -0.00077 -0.00010 -1.05814 D17 2.06996 0.00000 0.00069 -0.00059 0.00010 2.07007 D18 1.04775 -0.00001 0.00066 -0.00087 -0.00021 1.04754 D19 -2.10743 -0.00001 0.00068 -0.00069 -0.00001 -2.10744 D20 3.08812 0.00001 0.00068 -0.00057 0.00010 3.08822 D21 -0.06706 0.00001 0.00070 -0.00040 0.00030 -0.06676 D22 0.01227 0.00000 -0.00011 0.00014 0.00003 0.01230 D23 -3.13433 0.00000 -0.00002 -0.00015 -0.00017 -3.13450 D24 3.13987 0.00001 -0.00008 0.00031 0.00023 3.14010 D25 -0.00673 0.00000 0.00001 0.00003 0.00004 -0.00670 D26 -0.01227 0.00000 0.00011 -0.00014 -0.00003 -0.01230 D27 3.13433 0.00000 0.00002 0.00015 0.00017 3.13450 D28 -3.13987 -0.00001 0.00008 -0.00031 -0.00023 -3.14010 D29 0.00673 0.00000 -0.00001 -0.00003 -0.00004 0.00670 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000354 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-5.341178D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5041 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5041 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6412 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6078 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7528 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1923 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.7807 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.675 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1923 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6078 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.675 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6412 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7807 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7528 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.7301 -DE/DX = 0.0 ! ! A14 A(4,7,14) 125.2925 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.9729 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.7301 -DE/DX = 0.0 ! ! A17 A(1,9,11) 125.2925 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9729 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.6478 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8685 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4831 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.6478 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8685 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4831 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -64.0827 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 57.4759 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 64.0827 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.4414 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 58.4414 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -57.4759 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -176.9362 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 3.8424 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -60.0316 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 120.747 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 60.6212 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -118.6002 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -60.6212 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 118.6002 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 60.0316 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -120.747 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 176.9362 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -3.8424 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 0.7029 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -179.5841 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.9012 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.3858 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -0.7029 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 179.5841 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.9012 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.3858 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027365 -0.007275 0.009081 2 1 0 -0.045276 -0.003662 1.106917 3 1 0 1.031072 -0.030934 -0.288558 4 6 0 -0.650387 1.305423 -0.524979 5 1 0 -1.708824 1.329083 -0.227340 6 1 0 -0.632475 1.301810 -1.622816 7 6 0 0.050977 2.531976 -0.009163 8 1 0 0.045039 2.660692 1.075077 9 6 0 -0.728729 -1.233827 -0.506736 10 1 0 -0.722791 -1.362543 -1.590975 11 6 0 -1.351729 -2.139708 0.247876 12 1 0 -1.385971 -2.053450 1.332400 13 1 0 -1.847568 -3.004336 -0.185436 14 6 0 0.673977 3.437857 -0.763775 15 1 0 0.708219 3.351598 -1.848299 16 1 0 1.169817 4.302484 -0.330463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097988 0.000000 3 H 1.099744 1.762561 0.000000 4 C 1.548081 2.177832 2.160799 0.000000 5 H 2.160799 2.514725 3.059481 1.099744 0.000000 6 H 2.177832 3.082289 2.514725 1.097988 1.762561 7 C 2.540524 2.772067 2.758107 1.504131 2.142767 8 H 2.873958 2.666074 3.174368 2.209197 2.558419 9 C 1.504131 2.141096 2.142767 2.540524 2.758107 10 H 2.209197 3.095838 2.558419 2.873958 3.174368 11 C 2.521554 2.647161 3.226829 3.599738 3.519355 12 H 2.789949 2.459662 3.544033 3.908065 3.738790 13 H 3.511888 3.731284 4.139846 4.485817 4.335842 14 C 3.599738 3.982570 3.519355 2.521554 3.226829 15 H 3.908065 4.534185 3.738790 2.789949 3.544033 16 H 4.485817 4.699511 4.335842 3.511888 4.139846 6 7 8 9 10 6 H 0.000000 7 C 2.141096 0.000000 8 H 3.095838 1.091869 0.000000 9 C 2.772067 3.877730 4.274123 0.000000 10 H 2.666074 4.274123 4.887107 1.091869 0.000000 11 C 3.982570 4.884494 5.067451 1.333487 2.093065 12 H 4.534185 4.989062 4.933268 2.118058 3.076245 13 H 4.699511 5.855450 6.104375 2.118900 2.436421 14 C 2.647161 1.333487 2.093065 4.884494 5.067451 15 H 2.459662 2.118058 3.076245 4.989062 4.933268 16 H 3.731284 2.118900 2.436421 5.855450 6.104375 11 12 13 14 15 11 C 0.000000 12 H 1.088488 0.000000 13 H 1.086829 1.849617 0.000000 14 C 6.019647 6.228305 6.942227 0.000000 15 H 6.228305 6.611885 7.049473 1.088488 0.000000 16 H 6.942227 7.049473 7.906660 1.086829 1.849617 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311511 -0.656349 0.267030 2 1 0 0.293600 -0.652736 1.364867 3 1 0 1.369948 -0.680009 -0.030609 4 6 0 -0.311511 0.656349 -0.267030 5 1 0 -1.369948 0.680009 0.030609 6 1 0 -0.293600 0.652736 -1.364867 7 6 0 0.389853 1.882901 0.248787 8 1 0 0.383915 2.011618 1.333026 9 6 0 -0.389853 -1.882901 -0.248787 10 1 0 -0.383915 -2.011618 -1.333026 11 6 0 -1.012853 -2.788782 0.505825 12 1 0 -1.047095 -2.702524 1.590350 13 1 0 -1.508693 -3.653410 0.072513 14 6 0 1.012853 2.788782 -0.505825 15 1 0 1.047095 2.702524 -1.590350 16 1 0 1.508693 3.653410 -0.072513 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2794574 1.3347756 1.3143524 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18721 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80865 -0.76795 -0.70914 -0.63051 Alpha occ. eigenvalues -- -0.55582 -0.54728 -0.47484 -0.45813 -0.43917 Alpha occ. eigenvalues -- -0.40101 -0.39953 -0.38020 -0.35062 -0.33826 Alpha occ. eigenvalues -- -0.32903 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01996 0.02740 0.10998 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18830 Alpha virt. eigenvalues -- 0.19138 0.20592 0.24366 0.29688 0.31247 Alpha virt. eigenvalues -- 0.37520 0.37742 0.48793 0.51647 0.53035 Alpha virt. eigenvalues -- 0.53183 0.54846 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65083 0.66976 0.67849 0.68784 0.70388 Alpha virt. eigenvalues -- 0.74653 0.76290 0.79366 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87551 0.90040 0.90129 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99385 1.10448 Alpha virt. eigenvalues -- 1.17507 1.18916 1.30453 1.30967 1.33677 Alpha virt. eigenvalues -- 1.37830 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67717 1.71122 1.75444 1.85550 1.90205 Alpha virt. eigenvalues -- 1.91168 1.94119 1.98931 1.99923 2.01707 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20155 2.23360 2.25387 Alpha virt. eigenvalues -- 2.34893 2.35734 2.41831 2.46362 2.51946 Alpha virt. eigenvalues -- 2.59881 2.61719 2.78470 2.78814 2.85132 Alpha virt. eigenvalues -- 2.93633 4.10566 4.12834 4.18610 4.32154 Alpha virt. eigenvalues -- 4.39383 4.51480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054556 0.367798 0.363111 0.351912 -0.044002 -0.038449 2 H 0.367798 0.597703 -0.035513 -0.038449 -0.004592 0.005351 3 H 0.363111 -0.035513 0.596288 -0.044002 0.006300 -0.004592 4 C 0.351912 -0.038449 -0.044002 5.054556 0.363111 0.367798 5 H -0.044002 -0.004592 0.006300 0.363111 0.596288 -0.035513 6 H -0.038449 0.005351 -0.004592 0.367798 -0.035513 0.597703 7 C -0.041033 -0.002064 0.000500 0.388369 -0.032396 -0.037922 8 H -0.002109 0.004043 -0.000168 -0.056894 -0.001954 0.005399 9 C 0.388369 -0.037922 -0.032396 -0.041033 0.000500 -0.002064 10 H -0.056894 0.005399 -0.001954 -0.002109 -0.000168 0.004043 11 C -0.032347 -0.006771 0.000814 -0.001593 0.001649 0.000083 12 H -0.012412 0.007089 0.000154 0.000191 0.000066 0.000020 13 H 0.004904 0.000054 -0.000207 -0.000103 -0.000051 0.000005 14 C -0.001593 0.000083 0.001649 -0.032347 0.000814 -0.006771 15 H 0.000191 0.000020 0.000066 -0.012412 0.000154 0.007089 16 H -0.000103 0.000005 -0.000051 0.004904 -0.000207 0.000054 7 8 9 10 11 12 1 C -0.041033 -0.002109 0.388369 -0.056894 -0.032347 -0.012412 2 H -0.002064 0.004043 -0.037922 0.005399 -0.006771 0.007089 3 H 0.000500 -0.000168 -0.032396 -0.001954 0.000814 0.000154 4 C 0.388369 -0.056894 -0.041033 -0.002109 -0.001593 0.000191 5 H -0.032396 -0.001954 0.000500 -0.000168 0.001649 0.000066 6 H -0.037922 0.005399 -0.002064 0.004043 0.000083 0.000020 7 C 4.770327 0.367108 0.003960 0.000030 -0.000045 -0.000008 8 H 0.367108 0.610158 0.000030 0.000006 0.000000 0.000000 9 C 0.003960 0.000030 4.770327 0.367108 0.685012 -0.035271 10 H 0.000030 0.000006 0.367108 0.610158 -0.047497 0.006122 11 C -0.000045 0.000000 0.685012 -0.047497 5.007015 0.368719 12 H -0.000008 0.000000 -0.035271 0.006122 0.368719 0.574898 13 H 0.000002 0.000000 -0.024699 -0.008205 0.365377 -0.043772 14 C 0.685012 -0.047497 -0.000045 0.000000 -0.000001 0.000000 15 H -0.035271 0.006122 -0.000008 0.000000 0.000000 0.000000 16 H -0.024699 -0.008205 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.004904 -0.001593 0.000191 -0.000103 2 H 0.000054 0.000083 0.000020 0.000005 3 H -0.000207 0.001649 0.000066 -0.000051 4 C -0.000103 -0.032347 -0.012412 0.004904 5 H -0.000051 0.000814 0.000154 -0.000207 6 H 0.000005 -0.006771 0.007089 0.000054 7 C 0.000002 0.685012 -0.035271 -0.024699 8 H 0.000000 -0.047497 0.006122 -0.008205 9 C -0.024699 -0.000045 -0.000008 0.000002 10 H -0.008205 0.000000 0.000000 0.000000 11 C 0.365377 -0.000001 0.000000 0.000000 12 H -0.043772 0.000000 0.000000 0.000000 13 H 0.568437 0.000000 0.000000 0.000000 14 C 0.000000 5.007015 0.368719 0.365377 15 H 0.000000 0.368719 0.574898 -0.043772 16 H 0.000000 0.365377 -0.043772 0.568437 Mulliken atomic charges: 1 1 C -0.301901 2 H 0.137767 3 H 0.150000 4 C -0.301901 5 H 0.150000 6 H 0.137767 7 C -0.041871 8 H 0.123963 9 C -0.041871 10 H 0.123963 11 C -0.340416 12 H 0.134203 13 H 0.138256 14 C -0.340416 15 H 0.134203 16 H 0.138256 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014134 2 H 0.000000 3 H 0.000000 4 C -0.014134 5 H 0.000000 6 H 0.000000 7 C 0.082091 8 H 0.000000 9 C 0.082091 10 H 0.000000 11 C -0.067957 12 H 0.000000 13 H 0.000000 14 C -0.067957 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.2647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7323 YY= -39.1267 ZZ= -35.8585 XY= 1.5247 XZ= -0.3989 YZ= 0.5544 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4932 YY= -0.8875 ZZ= 2.3807 XY= 1.5247 XZ= -0.3989 YZ= 0.5544 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.4368 YYYY= -985.6214 ZZZZ= -109.4408 XXXY= -146.5056 XXXZ= 14.7986 YYYX= -95.7791 YYYZ= 55.6258 ZZZX= 12.3011 ZZZY= 43.8477 XXYY= -187.5888 XXZZ= -48.1800 YYZZ= -176.2529 XXYZ= 16.4930 YYXZ= 3.4659 ZZXY= -42.6228 N-N= 2.114886970540D+02 E-N=-9.649442156436D+02 KE= 2.322234486235D+02 Symmetry AG KE= 1.176808870091D+02 Symmetry AU KE= 1.145425616145D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|11-Nov-2010|0||# opt rb 3lyp/6-31g(d) geom=connectivity||Ci a.k.a. anti 2||0,1|C,-0.0273646153 ,-0.007274789,0.0090809706|H,-0.0452763158,-0.0036618233,1.1069173581| H,1.031071857,-0.0309343446,-0.2885580703|C,-0.6503871624,1.305423266, -0.5249794738|H,-1.7088236347,1.3290828216,-0.2273404328|H,-0.63247546 19,1.3018103003,-1.6228158612|C,0.0509768274,2.5319755464,-0.009162590 3|H,0.0450390901,2.6606918455,1.075076871|C,-0.7287286051,-1.233827069 5,-0.5067359128|H,-0.7227908678,-1.3625433686,-1.5909753741|C,-1.35172 88067,-2.1397080505,0.2478760195|H,-1.3859710357,-2.0534497715,1.33240 04412|H,-1.8475684979,-3.004335886,-0.1854358861|C,0.6739770291,3.4378 565275,-0.7637745226|H,0.708219258,3.3515982485,-1.8482989443|H,1.1698 167203,4.3024843629,-0.330462617||Version=IA32W-G03RevE.01|State=1-AG| HF=-234.6117181|RMSD=7.118e-009|RMSF=3.190e-005|Thermal=0.|Dipole=0.,0 .,0.|PG=CI [X(C6H10)]||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 2 minutes 34.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 11 17:09:40 2010.